(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid

C10H16N6O4 — CID 83113392

IUPAC(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNC(=O)NCCNC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C10H16N6O4/c11-9(19)13-1-2-14-10(20)16-7(8(17)18)3-6-4-12-5-15-6/h4-5,7H,1-3H2,(H,12,15)(H,17,18)(H3,11,13,19)(H2,14,16,20)/t7-/m0/s1
InChIKeyNHAKKGNKCTUMOO-ZETCQYMHSA-N
MW284.28 g/mol
LogP-1.63
Rot. Bonds7

About (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 83113392) has the molecular formula C10H16N6O4 and a molecular weight of 284.28 g/mol. Its IUPAC name is (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID83113392
Molecular FormulaC10H16N6O4
Molecular Weight284.28 g/mol
Exact Mass284.12
IUPAC Name(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNC(=O)NCCNC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C10H16N6O4/c11-9(19)13-1-2-14-10(20)16-7(8(17)18)3-6-4-12-5-15-6/h4-5,7H,1-3H2,(H,12,15)(H,17,18)(H3,11,13,19)(H2,14,16,20)/t7-/m0/s1
InChIKeyNHAKKGNKCTUMOO-ZETCQYMHSA-N
XLogP-1.63
TPSA162.23 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.28
LogP ≤ 5-1.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 65231297
(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 61188865
3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid
CID 118534669
(2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid
CID 63959935
(2R)-3-(1H-imidazol-5-yl)-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid
CID 104895018
(2S)-3-(1H-imidazol-5-yl)-2-(3-methylsulfanylpropylcarbamoylamino)propanoic acid
CID 63958986
(2R)-3-(1H-imidazol-5-yl)-2-(pent-4-ynylcarbamoylamino)propanoic acid
CID 114160258
3-(1H-imidazol-5-yl)-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]propanoic acid
CID 106431450
(2R)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid
CID 106191581
(2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 11055328
(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid
CID 106191443
3-(1H-imidazol-5-yl)-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]propanoic acid
CID 107864272

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 83113392) is (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid is NC(=O)NCCNC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is NHAKKGNKCTUMOO-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16N6O4/c11-9(19)13-1-2-14-10(20)16-7(8(17)18)3-6-4-12-5-15-6/h4-5,7H,1-3H2,(H,12,15)(H,17,18)(H3,11,13,19)(H2,14,16,20)/t7-/m0/s1.
What are the key properties of (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 284.28 g/mol, XLogP of -1.63, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 83113392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).